2-[(1R)-1-(3,4-difluorophenyl)-3-morpholin-4-yl-3-oxopropyl]-3-hydroxy-6-(methoxymethyl)pyran-4-one

C20H21F2NO6 — CID 97496983

IUPAC2-[(1R)-1-(3,4-difluorophenyl)-3-morpholin-4-yl-3-oxopropyl]-3-hydroxy-6-(methoxymethyl)pyran-4-one
SMILESCOCc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2ccc(F)c(F)c2)o1
InChIInChI=1S/C20H21F2NO6/c1-27-11-13-9-17(24)19(26)20(29-13)14(12-2-3-15(21)16(22)8-12)10-18(25)23-4-6-28-7-5-23/h2-3,8-9,14,26H,4-7,10-11H2,1H3/t14-/m1/s1
InChIKeyKRVZACMKAINRBJ-CQSZACIVSA-N
MW409.39 g/mol
LogP2.15
Rot. Bonds6

About 2-[(1R)-1-(3,4-difluorophenyl)-3-morpholin-4-yl-3-oxopropyl]-3-hydroxy-6-(methoxymethyl)pyran-4-one

2-[(1R)-1-(3,4-difluorophenyl)-3-morpholin-4-yl-3-oxopropyl]-3-hydroxy-6-(methoxymethyl)pyran-4-one (PubChem CID 97496983) has the molecular formula C20H21F2NO6 and a molecular weight of 409.39 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-difluorophenyl)-3-morpholin-4-yl-3-oxopropyl]-3-hydroxy-6-(methoxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-difluorophenyl)-3-morpholin-4-yl-3-oxopropyl]-3-hydroxy-6-(methoxymethyl)pyran-4-one
PubChem CID97496983
Molecular FormulaC20H21F2NO6
Molecular Weight409.39 g/mol
Exact Mass409.13
IUPAC Name2-[(1R)-1-(3,4-difluorophenyl)-3-morpholin-4-yl-3-oxopropyl]-3-hydroxy-6-(methoxymethyl)pyran-4-one
SMILESCOCc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2ccc(F)c(F)c2)o1
InChIInChI=1S/C20H21F2NO6/c1-27-11-13-9-17(24)19(26)20(29-13)14(12-2-3-15(21)16(22)8-12)10-18(25)23-4-6-28-7-5-23/h2-3,8-9,14,26H,4-7,10-11H2,1H3/t14-/m1/s1
InChIKeyKRVZACMKAINRBJ-CQSZACIVSA-N
XLogP2.15
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-2-[(1R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-6-(methoxymethyl)pyran-4-one
CID 97487886
3-hydroxy-6-(methoxymethyl)-2-[(1S)-3-morpholin-4-yl-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one
CID 97488738
3-hydroxy-6-(methoxymethyl)-2-(3-morpholin-4-yl-3-oxo-1-quinolin-6-ylpropyl)pyran-4-one
CID 75490617
3-[1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-morpholin-4-yl-3-oxopropyl]-1H-quinolin-2-one
CID 75491311
2-[(1R)-1-cyclohexyl-3-morpholin-4-yl-3-oxopropyl]-3-hydroxy-6-(methoxymethyl)pyran-4-one
CID 97496655
3-[(1R)-1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-morpholin-4-yl-3-oxopropyl]-6-methoxychromen-4-one
CID 97488074
3-[(1R)-1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-morpholin-4-yl-3-oxopropyl]-7-methoxy-1H-quinolin-2-one
CID 97489168
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 99984912
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 91636632
methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 91636664
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97423688
3-hydroxy-6-methyl-2-[(1S)-1-(1-methylpyrazol-4-yl)-3-morpholin-4-yl-3-oxopropyl]pyran-4-one
CID 97425826

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-difluorophenyl)-3-morpholin-4-yl-3-oxopropyl]-3-hydroxy-6-(methoxymethyl)pyran-4-one?
The IUPAC name of 2-[(1R)-1-(3,4-difluorophenyl)-3-morpholin-4-yl-3-oxopropyl]-3-hydroxy-6-(methoxymethyl)pyran-4-one (CID 97496983) is 2-[(1R)-1-(3,4-difluorophenyl)-3-morpholin-4-yl-3-oxopropyl]-3-hydroxy-6-(methoxymethyl)pyran-4-one.
What is the SMILES notation for 2-[(1R)-1-(3,4-difluorophenyl)-3-morpholin-4-yl-3-oxopropyl]-3-hydroxy-6-(methoxymethyl)pyran-4-one?
The canonical SMILES for 2-[(1R)-1-(3,4-difluorophenyl)-3-morpholin-4-yl-3-oxopropyl]-3-hydroxy-6-(methoxymethyl)pyran-4-one is COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2ccc(F)c(F)c2)o1.
What is the InChIKey of 2-[(1R)-1-(3,4-difluorophenyl)-3-morpholin-4-yl-3-oxopropyl]-3-hydroxy-6-(methoxymethyl)pyran-4-one?
The InChIKey is KRVZACMKAINRBJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21F2NO6/c1-27-11-13-9-17(24)19(26)20(29-13)14(12-2-3-15(21)16(22)8-12)10-18(25)23-4-6-28-7-5-23/h2-3,8-9,14,26H,4-7,10-11H2,1H3/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-difluorophenyl)-3-morpholin-4-yl-3-oxopropyl]-3-hydroxy-6-(methoxymethyl)pyran-4-one?
2-[(1R)-1-(3,4-difluorophenyl)-3-morpholin-4-yl-3-oxopropyl]-3-hydroxy-6-(methoxymethyl)pyran-4-one has a molecular weight of 409.39 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-difluorophenyl)-3-morpholin-4-yl-3-oxopropyl]-3-hydroxy-6-(methoxymethyl)pyran-4-one is sourced from PubChem (CID 97496983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).